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Information card for entry 4506539
Preview
| Coordinates | 4506539.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H33 F6 I2 N2 P |
|---|---|
| Calculated formula | C16 H33 F6 I2 N2 P |
| SMILES | C1C[N+]2(CC[N+]1(CC2)I)CCCCCCCCCC.[P](F)(F)(F)(F)(F)[F-].[I-] |
| Title of publication | Halogen Bonding-Based “Catch and Release”: Reversible Solid-State Entrapment of Elemental Iodine with Monoalkylated DABCO Salts |
| Authors of publication | Peuronen, Anssi; Valkonen, Arto; Kortelainen, Minna; Rissanen, Kari; Lahtinen, Manu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 4157 |
| a | 7.28 ± 0.0004 Å |
| b | 7.775 ± 0.0005 Å |
| c | 20.867 ± 0.0011 Å |
| α | 99.297 ± 0.003° |
| β | 95.362 ± 0.004° |
| γ | 91.801 ± 0.004° |
| Cell volume | 1159.2 ± 0.12 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1321 |
| Weighted residual factors for all reflections included in the refinement | 0.1485 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506539.cif |
| 179601 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/65. |
4506539.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506539.cif |
| 66209 | 2012-09-09 | cif/ Adding structures of 4506529, 4506530, 4506531, 4506532, 4506533, 4506534, 4506535, 4506536, 4506537, 4506538, 4506539, 4506540, 4506541, 4506542 via cif-deposit CGI script. |
4506539.cif |
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Users of the data should acknowledge the original authors of the
structural data.